2-(Propan-2-yloxy)acetic acid

HCID 517213CAS 33445-07-7

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)OCC(=O)O
InChIKey: OAIRTVZAAFZBMR-UHFFFAOYSA-N
Molecular formula: C5H10O3
Average molar mass: 118.13 g/mol
Monoisotopic mass: 118.06299418

Names & identifiers

Preferred name: 2-(Propan-2-yloxy)acetic acid
IUPAC: 2-propan-2-yloxyacetic acid
English name: isopropoxyacetic acid
Molecular formula: C5H10O3
Molecular weight: 118.13

Names & synonyms

2-(propan-2-yloxy)acetic acidRefChem:462032810-738-2Isopropoxyacetic acid33445-07-72-Isopropoxyacetic acidisopropoxy-acetic acid2-propan-2-yloxyacetic acidMFCD09055367Acetic acid, (1-methylethoxy)-2-(1-METHYLETHOXY)-ACETIC ACIDi-propoxyacetic acid

Show more names

2-isopropoxyaceticacidUKRORGSYN-BB BBV-0831562-propan-2-yloxyethanoic acidAcetic acid, 2-(1-methylethoxy)-isopropoxyacetic acid(SALTDATA: FREE)

(1-methylethoxy)acetic acid(propan-2-yloxy)acetic acidSCHEMBL56720SCHEMBL6923372-(1-Methylethoxy)acetic acidSCHEMBL3953257SCHEMBL8042086[(Propan-2-yl)oxy]acetic acid

Database identifiers

CAS: 33445-07-7
PubChem CID: 517213
DTXSID: DTXSID50333693
EC Number: 810-738-2
Nikkaji: J1.162.016G

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 77

Physicochemical properties

Boiling point: 113 °C · 113 °C
Density: 1.05 · 1.050±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
form: liquid
pka: 3.49 · 3.49±0.10(Predicted)
color: Colorless
Symbol(GHS): 5 · GHS05,GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302-H314-H361
Precautionary statements: 201 · P201-P202-P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P308+P313-P310-P363-P405-P501
HazardClass: IRRITANT
HS Code: 2918999090 · 2918999090

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Corr. 1B (50%)；Skin Irrit. 2 (50%)；Eye Irrit. 2 (50%)；STOT SE 3 (50%)

Safety data

hs_code: 2918999090
Signal word: Danger
Symbol(GHS): GHS05,GHS07,GHS08
hazard_class: IRRITANT
Hazard statements: H302-H314-H361
Precautionary statements: P201-P202-P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P308+P313-P310-P363-P405-P501